it's interesting you call that "CompChem". I might split hairs and say it is more data science/chemoinformatics than computational chemistry -- but fascinating science nonetheless, of course!
February 16, 2026 at 11:23 PM
it's interesting you call that "CompChem". I might split hairs and say it is more data science/chemoinformatics than computational chemistry -- but fascinating science nonetheless, of course!
The Issue “Good Practices in AI: Democratization of Open Science” is out. Honored to serve as Guest Editor and work with outstanding colleagues @filipmiljkovic.bsky.social @rociomer.bsky.social @wpwalters.bsky.social
👉
www.sciencedirect.com/special-issu...
#AI #OpenScience #Chemoinformatics
👉
www.sciencedirect.com/special-issu...
#AI #OpenScience #Chemoinformatics
February 15, 2026 at 3:16 PM
The Issue “Good Practices in AI: Democratization of Open Science” is out. Honored to serve as Guest Editor and work with outstanding colleagues @filipmiljkovic.bsky.social @rociomer.bsky.social @wpwalters.bsky.social
👉
www.sciencedirect.com/special-issu...
#AI #OpenScience #Chemoinformatics
👉
www.sciencedirect.com/special-issu...
#AI #OpenScience #Chemoinformatics
arxiv.org/pdf/2601.03326
Detailed description of shape modulo rotation - extending PCA to higher order tensor/polynomial - e.g. for chemoinformatics, evaluating shape similarity, 2D image/3D object search
Detailed description of shape modulo rotation - extending PCA to higher order tensor/polynomial - e.g. for chemoinformatics, evaluating shape similarity, 2D image/3D object search
February 14, 2026 at 4:20 AM
arxiv.org/pdf/2601.03326
Detailed description of shape modulo rotation - extending PCA to higher order tensor/polynomial - e.g. for chemoinformatics, evaluating shape similarity, 2D image/3D object search
Detailed description of shape modulo rotation - extending PCA to higher order tensor/polynomial - e.g. for chemoinformatics, evaluating shape similarity, 2D image/3D object search
Reversible Deep Learning for 13C NMR in Chemoinformatics: On Structures and Spectra [new]
uses one invertible neural network for bidirectional mapping of structures to spectra, enabling both prediction and uncertainty-aware candidate generation.
uses one invertible neural network for bidirectional mapping of structures to spectra, enabling both prediction and uncertainty-aware candidate generation.
February 6, 2026 at 2:23 AM
Reversible Deep Learning for 13C NMR in Chemoinformatics: On Structures and Spectra [new]
uses one invertible neural network for bidirectional mapping of structures to spectra, enabling both prediction and uncertainty-aware candidate generation.
uses one invertible neural network for bidirectional mapping of structures to spectra, enabling both prediction and uncertainty-aware candidate generation.
Reversible Deep Learning for 13C NMR in Chemoinformatics: On Structures and Spectra [new]
It unifies 13C NMR structure-to-spectrum prediction and spectrum-to-structure candidate generation using a single invertible network.
It unifies 13C NMR structure-to-spectrum prediction and spectrum-to-structure candidate generation using a single invertible network.
February 5, 2026 at 2:16 AM
Reversible Deep Learning for 13C NMR in Chemoinformatics: On Structures and Spectra [new]
It unifies 13C NMR structure-to-spectrum prediction and spectrum-to-structure candidate generation using a single invertible network.
It unifies 13C NMR structure-to-spectrum prediction and spectrum-to-structure candidate generation using a single invertible network.
Sharing our @chemicalscience.rsc.org review on how #chemoinformatics and bioinformatics are reshaping the #peptide #chemicalspace. Kudos @delafuentelab.bsky.social @edgarlopez2.bsky.social Massyel, Jean-Paul.
👉https://pubs.rsc.org/en/content/articlehtml/2026/sc/d5sc04465k
👉https://pubs.rsc.org/en/content/articlehtml/2026/sc/d5sc04465k
January 18, 2026 at 6:44 PM
Sharing our @chemicalscience.rsc.org review on how #chemoinformatics and bioinformatics are reshaping the #peptide #chemicalspace. Kudos @delafuentelab.bsky.social @edgarlopez2.bsky.social Massyel, Jean-Paul.
👉https://pubs.rsc.org/en/content/articlehtml/2026/sc/d5sc04465k
👉https://pubs.rsc.org/en/content/articlehtml/2026/sc/d5sc04465k
Its problem is that it's "unimportant" - until it's not. In chemoinformatics we often ignore the hydrogens, because for druglike molecules it's obvious where they are. It means sometimes you get a headache with extra/fewer H+, or H shifting their bonds, because our tools expect you not to care
January 14, 2026 at 9:42 PM
Its problem is that it's "unimportant" - until it's not. In chemoinformatics we often ignore the hydrogens, because for druglike molecules it's obvious where they are. It means sometimes you get a headache with extra/fewer H+, or H shifting their bonds, because our tools expect you not to care
Who knew, when first starting a chemistry degree, that the humble hydrogen atom would give you more trouble than all the rest put together, yes, even the metals 😂 #chemoinformatics #chemistsWhoCode #chemchat
January 14, 2026 at 8:40 PM
Who knew, when first starting a chemistry degree, that the humble hydrogen atom would give you more trouble than all the rest put together, yes, even the metals 😂 #chemoinformatics #chemistsWhoCode #chemchat
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
Unsaturation Index has been described in Todeschini, R., & Consonni, V. (2009). Molecular Descriptors for Chemoinformatics, Wiley. doi.org/10.1002/9783...
Check #alvaDesc at: alvascience.com/alvadesc/
Unsaturation Index has been described in Todeschini, R., & Consonni, V. (2009). Molecular Descriptors for Chemoinformatics, Wiley. doi.org/10.1002/9783...
Check #alvaDesc at: alvascience.com/alvadesc/
January 9, 2026 at 3:07 PM
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
Unsaturation Index has been described in Todeschini, R., & Consonni, V. (2009). Molecular Descriptors for Chemoinformatics, Wiley. doi.org/10.1002/9783...
Check #alvaDesc at: alvascience.com/alvadesc/
Unsaturation Index has been described in Todeschini, R., & Consonni, V. (2009). Molecular Descriptors for Chemoinformatics, Wiley. doi.org/10.1002/9783...
Check #alvaDesc at: alvascience.com/alvadesc/
Quantum Chemical Profiling of Protein Mutations via Fragment-Based DFT [new]
Applies quantum chemistry to analyze TP53 missense mutants, linking genomics with chemoinformatics to identify dysfunctional protein variants.
Applies quantum chemistry to analyze TP53 missense mutants, linking genomics with chemoinformatics to identify dysfunctional protein variants.
December 20, 2025 at 4:13 AM
Quantum Chemical Profiling of Protein Mutations via Fragment-Based DFT [new]
Applies quantum chemistry to analyze TP53 missense mutants, linking genomics with chemoinformatics to identify dysfunctional protein variants.
Applies quantum chemistry to analyze TP53 missense mutants, linking genomics with chemoinformatics to identify dysfunctional protein variants.
New open tools for #metallodrugs !
Sharing work of @edgarlopez2.bsky.social, introducing MetAP DB, the first open-access database of FDA-approved metal-based drugs, and Metal-FP fingerprints.
rdcu.be/eSSNv
#Chemoinformatics #drugdiscovery
Sharing work of @edgarlopez2.bsky.social, introducing MetAP DB, the first open-access database of FDA-approved metal-based drugs, and Metal-FP fingerprints.
rdcu.be/eSSNv
#Chemoinformatics #drugdiscovery
December 19, 2025 at 8:56 PM
New open tools for #metallodrugs !
Sharing work of @edgarlopez2.bsky.social, introducing MetAP DB, the first open-access database of FDA-approved metal-based drugs, and Metal-FP fingerprints.
rdcu.be/eSSNv
#Chemoinformatics #drugdiscovery
Sharing work of @edgarlopez2.bsky.social, introducing MetAP DB, the first open-access database of FDA-approved metal-based drugs, and Metal-FP fingerprints.
rdcu.be/eSSNv
#Chemoinformatics #drugdiscovery
今日のどうでもいい雑学：ケモインフォマティクス （Cheminformatics/Chemoinformatics）
ケモナーには全く関係ない言葉だが、
ちょっとピクリとしてしまう言葉。
ja.wikipedia.org/wiki/%E3%82%...
ケモナーには全く関係ない言葉だが、
ちょっとピクリとしてしまう言葉。
ja.wikipedia.org/wiki/%E3%82%...
ケモインフォマティクス - Wikipedia
ja.wikipedia.org
December 19, 2025 at 10:24 AM
今日のどうでもいい雑学：ケモインフォマティクス （Cheminformatics/Chemoinformatics）
ケモナーには全く関係ない言葉だが、
ちょっとピクリとしてしまう言葉。
ja.wikipedia.org/wiki/%E3%82%...
ケモナーには全く関係ない言葉だが、
ちょっとピクリとしてしまう言葉。
ja.wikipedia.org/wiki/%E3%82%...
Heartfelt congratulations to Dr. Alberto Marbán González for the thoughtful planning and dedicated work in developing #focusedlibraries #antibacterial drug discovery targeting S. aureus. Read the details #openaccesss👉 onlinelibrary.wiley.com/share/TU8WW3...
#chemoinformatics #ComputationalChemistry
#chemoinformatics #ComputationalChemistry
December 13, 2025 at 9:30 PM
Heartfelt congratulations to Dr. Alberto Marbán González for the thoughtful planning and dedicated work in developing #focusedlibraries #antibacterial drug discovery targeting S. aureus. Read the details #openaccesss👉 onlinelibrary.wiley.com/share/TU8WW3...
#chemoinformatics #ComputationalChemistry
#chemoinformatics #ComputationalChemistry
A most excellent molecule with which to conclude the week #SynChem #BB #DrugDesign #DrugDiscovery #chemoinformatics #chemsky 🧪
enaminestore.com/catalog/EN30...
enaminestore.com/catalog/EN30...
December 5, 2025 at 2:38 PM
A most excellent molecule with which to conclude the week #SynChem #BB #DrugDesign #DrugDiscovery #chemoinformatics #chemsky 🧪
enaminestore.com/catalog/EN30...
enaminestore.com/catalog/EN30...
🚀 Paper alert! We present MetAPDB, the 1st open database of approved metal-based drugs, and MetalFP, a new fingerprint family to better represent metal-based compounds for AI and chemoinformatics.
🔗 rdcu.be/eSSNv
Thanks to @jose-difacquim.bsky.social for his invaluable support!
@springernature.com
🔗 rdcu.be/eSSNv
Thanks to @jose-difacquim.bsky.social for his invaluable support!
@springernature.com
December 3, 2025 at 5:27 PM
🚀 Paper alert! We present MetAPDB, the 1st open database of approved metal-based drugs, and MetalFP, a new fingerprint family to better represent metal-based compounds for AI and chemoinformatics.
🔗 rdcu.be/eSSNv
Thanks to @jose-difacquim.bsky.social for his invaluable support!
@springernature.com
🔗 rdcu.be/eSSNv
Thanks to @jose-difacquim.bsky.social for his invaluable support!
@springernature.com
Universitat Wien is hiring:
Postdoctoral Research Associate — Computational Medicinal Chemistry & Chemoinformatics
Postdoctoral Research Associate — Computational Medicinal Chemistry & Chemoinformatics
November 25, 2025 at 2:37 PM
Universitat Wien is hiring:
Postdoctoral Research Associate — Computational Medicinal Chemistry & Chemoinformatics
Postdoctoral Research Associate — Computational Medicinal Chemistry & Chemoinformatics
Amidst the breathtaking autumn of Nara, I feel deeply honored, grateful, and happy for the invitation to present part of our work at DIFACQUIM, UNAM, during the 9th Autumn School of Chemoinformatics, organized by Prof. Kimito Funatsu.
November 25, 2025 at 12:23 AM
Amidst the breathtaking autumn of Nara, I feel deeply honored, grateful, and happy for the invitation to present part of our work at DIFACQUIM, UNAM, during the 9th Autumn School of Chemoinformatics, organized by Prof. Kimito Funatsu.
We are hiring a PostDoc! If you‘re interested in chemoinformatics, QSAR, AI/ML or PK/PD modelling and want to contribute to the discovery of new medicines, this is your chance!
jobs.boehringer-ingelheim.com/job/Biberach...
#Chemsky #ChemJobs #Postdoc
jobs.boehringer-ingelheim.com/job/Biberach...
#Chemsky #ChemJobs #Postdoc
Post Doc - Pharmacokinetic Profile Prediction
Post Doc - Pharmacokinetic Profile Prediction
jobs.boehringer-ingelheim.com
November 21, 2025 at 6:48 PM
We are hiring a PostDoc! If you‘re interested in chemoinformatics, QSAR, AI/ML or PK/PD modelling and want to contribute to the discovery of new medicines, this is your chance!
jobs.boehringer-ingelheim.com/job/Biberach...
#Chemsky #ChemJobs #Postdoc
jobs.boehringer-ingelheim.com/job/Biberach...
#Chemsky #ChemJobs #Postdoc
Join us for the QSAR, Chemoinformatics and Modeling Society (QCMS) (QCMS@qcmsociety.bsky.social) 2025 invited lecture by Prof. Harel Weinstein (Cornell University, New York City) on 20th November 2025 at 16:00 CET on-line. Details and registration at: www.qsar.org/news/
News – QCMS
www.qsar.org
November 16, 2025 at 9:32 PM
Join us for the QSAR, Chemoinformatics and Modeling Society (QCMS) (QCMS@qcmsociety.bsky.social) 2025 invited lecture by Prof. Harel Weinstein (Cornell University, New York City) on 20th November 2025 at 16:00 CET on-line. Details and registration at: www.qsar.org/news/
Chemoinformatics (QSAR and others). Would you have recommendations on recent and didactically well-written books?
October 2, 2025 at 5:00 PM
Chemoinformatics (QSAR and others). Would you have recommendations on recent and didactically well-written books?
🚨 We are hiring a Postdoc (12 months) at INSA Rouen Normandie
Topic: Machine Learning / Deep Learning for Organic Synthesis
Starting Nov 2025
👉 Details & application: bgauzere.github.io/news/offre_p...
#MachineLearning #DeepLearning #Chemoinformatics #PostdocJobs
Topic: Machine Learning / Deep Learning for Organic Synthesis
Starting Nov 2025
👉 Details & application: bgauzere.github.io/news/offre_p...
#MachineLearning #DeepLearning #Chemoinformatics #PostdocJobs
PostDoc Opportunity on ML and Organic Synthesis
Personal website to introduce research and teaching activities.
bgauzere.github.io
September 25, 2025 at 8:18 PM
🚨 We are hiring a Postdoc (12 months) at INSA Rouen Normandie
Topic: Machine Learning / Deep Learning for Organic Synthesis
Starting Nov 2025
👉 Details & application: bgauzere.github.io/news/offre_p...
#MachineLearning #DeepLearning #Chemoinformatics #PostdocJobs
Topic: Machine Learning / Deep Learning for Organic Synthesis
Starting Nov 2025
👉 Details & application: bgauzere.github.io/news/offre_p...
#MachineLearning #DeepLearning #Chemoinformatics #PostdocJobs
Exciting news in graph classification: a new method using topological indices promises enhanced accuracy in predicting molecular properties and analyzing biological networks. How do you think this will impact your field? #AI #Bioinformatics #Chemoinformatics LINK
September 24, 2025 at 8:38 PM
Exciting news in graph classification: a new method using topological indices promises enhanced accuracy in predicting molecular properties and analyzing biological networks. How do you think this will impact your field? #AI #Bioinformatics #Chemoinformatics LINK
A junior chair professor position in computer science / chemoinformatics / structural bioinformatics is available in my former team in CNAM, Paris, France
Please contact Nathalie Lagarde for more details ([email protected])
Please contact Nathalie Lagarde for more details ([email protected])
Annonce_CPJ_Cnam | Nathalie Lagarde
Un poste de Chaire de Professeur Junior (CPJ) est ouvert dans notre équipe de bioinformatique structurale appartenant au laboratoire GBCM du Conservatoire National des Arts et Métiers (Paris).
👉 Profi...
www.linkedin.com
September 24, 2025 at 7:59 AM
A junior chair professor position in computer science / chemoinformatics / structural bioinformatics is available in my former team in CNAM, Paris, France
Please contact Nathalie Lagarde for more details ([email protected])
Please contact Nathalie Lagarde for more details ([email protected])
💊 New in #DrugRepurposing Journal (Vol. 2, Issue 1):
"Role of Chemoinformatics & Machine Learning in Drug Repurposing"
From virtual screening & molecular docking to AI & AlphaFold — computational tools are transforming how we find new uses for old drugs.
#AI #MachineLearning #DrugDiscovery
"Role of Chemoinformatics & Machine Learning in Drug Repurposing"
From virtual screening & molecular docking to AI & AlphaFold — computational tools are transforming how we find new uses for old drugs.
#AI #MachineLearning #DrugDiscovery
September 22, 2025 at 3:06 PM
💊 New in #DrugRepurposing Journal (Vol. 2, Issue 1):
"Role of Chemoinformatics & Machine Learning in Drug Repurposing"
From virtual screening & molecular docking to AI & AlphaFold — computational tools are transforming how we find new uses for old drugs.
#AI #MachineLearning #DrugDiscovery
"Role of Chemoinformatics & Machine Learning in Drug Repurposing"
From virtual screening & molecular docking to AI & AlphaFold — computational tools are transforming how we find new uses for old drugs.
#AI #MachineLearning #DrugDiscovery
📖 💊 New Issue Alert!
Drug Repurposing Vol 2, Issue 1 is out! 5 exciting articles explore AI, chemoinformatics, VR collaboration, and more — showing how existing drugs can find new therapeutic uses.
#DrugRepurposing #OpenScience #DrugDiscovery
Drug Repurposing Vol 2, Issue 1 is out! 5 exciting articles explore AI, chemoinformatics, VR collaboration, and more — showing how existing drugs can find new therapeutic uses.
#DrugRepurposing #OpenScience #DrugDiscovery
September 18, 2025 at 7:04 PM
📖 💊 New Issue Alert!
Drug Repurposing Vol 2, Issue 1 is out! 5 exciting articles explore AI, chemoinformatics, VR collaboration, and more — showing how existing drugs can find new therapeutic uses.
#DrugRepurposing #OpenScience #DrugDiscovery
Drug Repurposing Vol 2, Issue 1 is out! 5 exciting articles explore AI, chemoinformatics, VR collaboration, and more — showing how existing drugs can find new therapeutic uses.
#DrugRepurposing #OpenScience #DrugDiscovery